(1R,2S,9S,10R)-N-(pyridin-3-yl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide

• ChemBase ID: 219466
• Molecular Formular: C21H28N4S
• Molecular Mass: 368.53882
• Monoisotopic Mass: 368.20346792
• SMILES: C(=S)(N1[C@@H]2C(=C[C@H]3[C@@H]4N(C[C@H]2C3)CCCC4)CCC1)Nc1cnccc1
• Canonical SMILES: S=C(N1CCCC2=C[C@@H]3C[C@@H]([C@H]12)CN1CCCC[C@H]31)Nc1cccnc1
• InChI: InChI=1S/C21H28N4S/c26-21(23-18-6-3-8-22-13-18)25-10-4-5-15-11-16-12-17(20(15)25)14-24-9-2-1-7-19(16)24/h3,6,8,11,13,16-17,19-20H,1-2,4-5,7,9-10,12,14H2,(H,23,26)/t16-,17-,19-,20-/m1/s1
• InChIKey: YNNDBOMTKAJCIE-HNBVOPMISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,9S,10R)-N-(pyridin-3-yl)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-ene-3-carbothioamide
• IUPAC Traditional name: (1R,2S,9S,10R)-N-(pyridin-3-yl)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-ene-3-carbothioamide

Database IDs

• PubChem SID: 164275376
• PubChem CID: 16409372

CALCULATED PROPERTIES

• Acid pKa: 9.035102
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5660139
• LogD (pH = 7.4): 0.77512
• Log P: 2.056365
• Molar Refractivity: 112.3328 cm^3
• Polarizability: 42.995434 Å^3
• Polar Surface Area: 31.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds